2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(cyclopropylmethyl)-N-propyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 346268
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C19H22N2O5/c1-2-7-21(9-13-3-4-13)19(22)15-10-24-18(20-15)11-23-14-5-6-16-17(8-14)26-12-25-16/h5-6,8,10,13H,2-4,7,9,11-12H2,1H3
• InChIKey: PJVDZPGDRFYBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(cyclopropylmethyl)-N-propyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(cyclopropylmethyl)-N-propyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(cyclopropylmethyl)-N-propyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5220892
• LogD (pH = 7.4): 2.5220892
• Log P: 2.5220892
• 摩尔折射率: 92.6515 cm^3
• 极化性: 35.95288 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.06
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8